Chemical Properties of «beta»-Alanine, N-(3-methoxybenzoyl)-, ethyl ester

InChI

InChI=1S/C13H17NO4/c1-3-18-12(15)7-8-14-13(16)10-5-4-6-11(9-10)17-2/h4-6,9H,3,7-8H2,1-2H3,(H,14,16)

InChI Key

LWVCEYHCNMWYGU-UHFFFAOYSA-N

Formula

C13H17NO4

SMILES

CCOC(=O)CCNC(=O)c1cccc(OC)c1

Molecular Weight¹

251.28

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-635.16	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	35.33	kJ/mol	Joback Calculated Property
ΔvapH°	97.14	kJ/mol	Relay (1.0) Calculated Property
IE	8.55	eV	Relay (1.0) Calculated Property
logPoct/wat	1.378		Crippen Calculated Property
McVol	195.130	ml/mol	McGowan Calculated Property
Inp	[2147.00; 2147.00]
Inp	2147.00		NIST
Inp	2147.00		NIST
Tboil	618.11	K	Relay (1.0) Calculated Property
Tfus	323.21	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[275.41; 620.96]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			2.85230e+01
Coefficient B			1.03064e+00
Coefficient C			-4.71860e-04
Coefficient D			3.36600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	275.41	J/mol×K	273.00	Calculated Property
Cp,gas	335.57	J/mol×K	353.78	Calculated Property
Cp,gas	390.05	J/mol×K	434.56	Calculated Property
Cp,gas	438.94	J/mol×K	515.33	Calculated Property
Cp,gas	482.35	J/mol×K	596.11	Calculated Property
Cp,gas	520.39	J/mol×K	676.89	Calculated Property
Cp,gas	553.17	J/mol×K	757.67	Calculated Property
Cp,gas	580.78	J/mol×K	838.44	Calculated Property
Cp,gas	603.35	J/mol×K	919.22	Calculated Property
Cp,gas	620.96	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(3-methoxybenzoyl)-, ethyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.